4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide

C29H30FN7O2 — CID 76902563

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide
SMILESCC(C)(F)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H30FN7O2/c1-29(2,30)20-11-12-32-22(15-20)34-28(39)18-5-3-17(4-6-18)24-25-26(31)33-13-14-36(25)27(35-24)19-7-8-21-9-10-23(38)37(21)16-19/h3-6,11-15,19,21H,7-10,16H2,1-2H3,(H2,31,33)(H,32,34,39)/t19-,21+/m1/s1
InChIKeyFZFXZQVVKSUGEL-CTNGQTDRSA-N
MW527.60 g/mol
LogP4.70
Rot. Bonds5

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide (PubChem CID 76902563) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide
PubChem CID76902563
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide
SMILESCC(C)(F)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H30FN7O2/c1-29(2,30)20-11-12-32-22(15-20)34-28(39)18-5-3-17(4-6-18)24-25-26(31)33-13-14-36(25)27(35-24)19-7-8-21-9-10-23(38)37(21)16-19/h3-6,11-15,19,21H,7-10,16H2,1-2H3,(H2,31,33)(H,32,34,39)/t19-,21+/m1/s1
InChIKeyFZFXZQVVKSUGEL-CTNGQTDRSA-N
XLogP4.70
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide (CID 76902563) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide is CC(C)(F)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide?
The InChIKey is FZFXZQVVKSUGEL-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-29(2,30)20-11-12-32-22(15-20)34-28(39)18-5-3-17(4-6-18)24-25-26(31)33-13-14-36(25)27(35-24)19-7-8-21-9-10-23(38)37(21)16-19/h3-6,11-15,19,21H,7-10,16H2,1-2H3,(H2,31,33)(H,32,34,39)/t19-,21+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide has a molecular weight of 527.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2-fluoropropan-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76902563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).